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BioLiP

PDB CCD ID: 13U
Number of entries in BioLiP: 2
Chemical formula: C23 H35 N5 O2
InChI: InChI=1S/C23H35N5O2/c24-22(25)18-12-10-17(11-13-18)15-27-23(30)20-9-6-14-28(20)21(29)16-26-19-7-4-2-1-3-5-8-19/h10-13,19-20,26H,1-9,14-16H2,(H3,24,25)(H,27,30)/t20-/m0/s1
InChIKey: MMLOIDMSBRJZAE-FQEVSTJZSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.5c1cc(ccc1CNC(=O)C2CCCN2C(=O)CNC3CCCCCCC3)C(=N)N
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[CH]2CCCN2C(=O)CNC3CCCCCCC3)cc1
CACTVS 3.385NC(=N)c1ccc(CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)cc1
OpenEye OEToolkits 1.7.5[H]/N=C(/c1ccc(cc1)CNC(=O)[C@@H]2CCCN2C(=O)CNC3CCCCCCC3)\N
ACDLabs 10.04O=C(NCc1ccc(C(=[N@H])N)cc1)C3N(C(=O)CNC2CCCCCCC2)CCC3
Name:N-cyclooctylglycyl-N-(4-carbamimidoylbenzyl)-L-prolinamide;
(2S)-N-[(4-carbamimidoylphenyl)methyl]-1-[2-(cyclooctylamino)ethanoyl]pyrrolidine-2-carboxamide
DrugBank: DB06858
ZINC: ZINC000039025304
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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